About 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4617503) has the molecular formula C30H33FN3O4+
and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
Molecular Properties
| Compound Name | 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide |
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| PubChem CID | 4617503 |
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| Molecular Formula | C30H33FN3O4+ |
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| Molecular Weight | 518.61 g/mol |
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| Exact Mass | 518.24 |
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| IUPAC Name | 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide |
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| SMILES | COc1ccc(C2C(C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C30H32FN3O4/c1-37-24-12-8-22(9-13-24)28-27(29(35)32-14-15-33-16-18-38-19-17-33)25-4-2-3-5-26(25)30(36)34(28)20-21-6-10-23(31)11-7-21/h2-13,27-28H,14-20H2,1H3,(H,32,35)/p+1 |
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| InChIKey | FLORLANZWYPFSG-UHFFFAOYSA-O |
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| XLogP | 2.35 |
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| TPSA | 72.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.61 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4617503) is 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCC[NH+]3CCOCC3)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FLORLANZWYPFSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32FN3O4/c1-37-24-12-8-22(9-13-24)28-27(29(35)32-14-15-33-16-18-38-19-17-33)25-4-2-3-5-26(25)30(36)34(28)20-21-6-10-23(31)11-7-21/h2-13,27-28H,14-20H2,1H3,(H,32,35)/p+1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4617503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).